(2S,4R)-4-amino-1-(2-fluoro-6-methoxybenzoyl)-N-(propan-2-yl)pyrrolidine-2-carboxamide

• ChemBase ID: 519211
• Molecular Formular: C16H22FN3O3
• Molecular Mass: 323.3625832
• Monoisotopic Mass: 323.1645198
• SMILES: N1(C(=O)c2c(F)cccc2OC)[C@H](C(=O)NC(C)C)C[C@H](C1)N
• Canonical SMILES: COc1cccc(c1C(=O)N1C[C@@H](C[C@H]1C(=O)NC(C)C)N)F
• InChI: InChI=1S/C16H22FN3O3/c1-9(2)19-15(21)12-7-10(18)8-20(12)16(22)14-11(17)5-4-6-13(14)23-3/h4-6,9-10,12H,7-8,18H2,1-3H3,(H,19,21)/t10-,12+/m1/s1
• InChIKey: BWUZJCWCTHERIO-PWSUYJOCSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S,4R)-4-amino-1-(2-fluoro-6-methoxybenzoyl)-N-(propan-2-yl)pyrrolidine-2-carboxamide
• IUPAC Traditional name: (2S,4R)-4-amino-1-(2-fluoro-6-methoxybenzoyl)-N-isopropylpyrrolidine-2-carboxamide
• Synonyms: (4R)-4-amino-1-(2-fluoro-6-methoxybenzoyl)-N-isopropyl-L-prolinamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.378164
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -2.6520977
• LogD (pH = 7.4): -1.4500339
• Log P: 0.287543
• Molar Refractivity: 83.842 cm^3
• Polarizability: 32.152683 Å^3
• Polar Surface Area: 84.66 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: -0.91
• LOG S: -2.09
• Polar Surface Area: 84.66 Å^2
• Rotatable Bonds: 4